Density functional: PBEh1PBE
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -3.87 | -1.37 | -1.49 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.83 | -1.65 | -1.79 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.92 | 0.07 | 0.19 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.25 | -1.30 | -1.38 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.57 | -0.17 | 0.13 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.61 | -1.55 | -1.73 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.06 | -0.46 | -0.45 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.75 | -0.09 | -0.20 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.87 | -0.67 | -0.51 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.15 | -1.26 | -1.55 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.70 | 0.75 | 0.99 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.78 | 0.96 | 0.89 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.99 | 0.91 | 1.16 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.16 | -0.22 | -0.32 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.61 | 0.57 | 1.05 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.95 | 0.80 | 0.88 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.19 | 0.93 | 1.42 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.05 | -0.15 | -0.14 |
| MD | -0.44 | -0.22 | -0.16 | |||||
| MAD | 3.02 | 0.77 | 0.90 | |||||
| RMSD | 3.37 | 0.92 | 1.07 | |||||